3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(carbazol-9-yl)-4-methylbenzonitrile

C68H39N5O2 — CID 170001456

IUPAC3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(carbazol-9-yl)-4-methylbenzonitrile
SMILESCc1c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
InChIInChI=1S/C68H39N5O2/c1-39-63(72-55-30-14-6-24-48(55)61-57(72)36-34-46-44-22-8-16-32-59(44)74-67(46)61)65(70-51-26-10-2-18-40(51)41-19-3-11-27-52(41)70)50(38-69)66(71-53-28-12-4-20-42(53)43-21-5-13-29-54(43)71)64(39)73-56-31-15-7-25-49(56)62-58(73)37-35-47-45-23-9-17-33-60(45)75-68(47)62/h2-37H,1H3
InChIKeyRQKGAMYOFMNVAA-UHFFFAOYSA-N
MW958.09 g/mol
LogP18.05
Rot. Bonds4

About 3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(carbazol-9-yl)-4-methylbenzonitrile

3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(carbazol-9-yl)-4-methylbenzonitrile (PubChem CID 170001456) has the molecular formula C68H39N5O2 and a molecular weight of 958.09 g/mol. Its IUPAC name is 3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(carbazol-9-yl)-4-methylbenzonitrile.

Molecular Properties

Compound Name3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(carbazol-9-yl)-4-methylbenzonitrile
PubChem CID170001456
Molecular FormulaC68H39N5O2
Molecular Weight958.09 g/mol
Exact Mass957.31
IUPAC Name3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(carbazol-9-yl)-4-methylbenzonitrile
SMILESCc1c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
InChIInChI=1S/C68H39N5O2/c1-39-63(72-55-30-14-6-24-48(55)61-57(72)36-34-46-44-22-8-16-32-59(44)74-67(46)61)65(70-51-26-10-2-18-40(51)41-19-3-11-27-52(41)70)50(38-69)66(71-53-28-12-4-20-42(53)43-21-5-13-29-54(43)71)64(39)73-56-31-15-7-25-49(56)62-58(73)37-35-47-45-23-9-17-33-60(45)75-68(47)62/h2-37H,1H3
InChIKeyRQKGAMYOFMNVAA-UHFFFAOYSA-N
XLogP18.05
TPSA69.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.09
LogP ≤ 518.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(carbazol-9-yl)-4-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4,6-tri(carbazol-9-yl)-5-(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 146325275
3,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,5-di(carbazol-9-yl)-6-isocyanobenzonitrile
CID 156680049
2,6-di(carbazol-9-yl)-3,5-bis(4,26-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-15-yl)-4-phenylbenzonitrile
CID 170001407
2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanobenzonitrile
CID 156680198
2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
CID 170670798
4-([1]benzofuro[3,2-c]carbazol-5-yl)-6-carbazol-9-ylbenzene-1,3-dicarbonitrile
CID 121307317
3,4,5-tris([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(dibenzofuran-2-yl)benzonitrile
CID 139441514
CID 174169927
CID 174169927
2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile
CID 153462675
2,3,5-tri(carbazol-9-yl)-6-(4-triphenylen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 166567101
2,3,4,5-tetra(carbazol-9-yl)-6-methylbenzonitrile
CID 152927198
5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-ylbenzene-1,2,3-tricarbonitrile
CID 129299852

Frequently Asked Questions

What is the IUPAC name of 3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(carbazol-9-yl)-4-methylbenzonitrile?
The IUPAC name of 3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(carbazol-9-yl)-4-methylbenzonitrile (CID 170001456) is 3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(carbazol-9-yl)-4-methylbenzonitrile.
What is the SMILES notation for 3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(carbazol-9-yl)-4-methylbenzonitrile?
The canonical SMILES for 3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(carbazol-9-yl)-4-methylbenzonitrile is Cc1c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2c3oc4ccccc4c3ccc21.
What is the InChIKey of 3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(carbazol-9-yl)-4-methylbenzonitrile?
The InChIKey is RQKGAMYOFMNVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H39N5O2/c1-39-63(72-55-30-14-6-24-48(55)61-57(72)36-34-46-44-22-8-16-32-59(44)74-67(46)61)65(70-51-26-10-2-18-40(51)41-19-3-11-27-52(41)70)50(38-69)66(71-53-28-12-4-20-42(53)43-21-5-13-29-54(43)71)64(39)73-56-31-15-7-25-49(56)62-58(73)37-35-47-45-23-9-17-33-60(45)75-68(47)62/h2-37H,1H3.
What are the key properties of 3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(carbazol-9-yl)-4-methylbenzonitrile?
3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(carbazol-9-yl)-4-methylbenzonitrile has a molecular weight of 958.09 g/mol, XLogP of 18.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(carbazol-9-yl)-4-methylbenzonitrile is sourced from PubChem (CID 170001456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).